| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)n2cnnn2)C(=O)N[C@H](c3ccc4c(c3)OCCO4)C5CC5 |
| Molar mass | 377.14879 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71576 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.401899 |
| InChI | InChI=1/C20H19N5O3/c26-20(15-2-1-3-16(10-15)25-12-21-23-24-25)22-19(13-4-5-13)14-6-7-17-18(11-14)28-9-8-27-17/h1-3,6-7,10-13,19H,4-5,8-9H2,(H,22,26)/t19-/m0/s1/f/h22H |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1264.769109 |
| Input SMILES | O=C(c1cccc(c1)n1cnnn1)N[C@H](c1ccc2c(c1)OCCO2)C1CC1 |
| Number of orbitals | 458 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C20H19N5O3/c26-20(15-2-1-3-16(10-15)25-12-21-23-24-25)22-19(13-4-5-13)14-6-7-17-18(11-14)28-9-8-27-17/h1-3,6-7,10-13,19H,4-5,8-9H2,(H,22,26)/t19-/m0/s1 |
| Total Energy | -1264.747412 |
| Entropy | 2.632936D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1264.746468 |
| Standard InChI Key | InChIKey=HVQZAYMYVWAXHV-IBGZPJMESA-N |
| Final Isomeric SMILES | O=C(N[C@H]([C]1[CH][CH][C]2OCCO[C]2[CH]1)C3CC3)[C]4[CH][CH][CH][C]([CH]4)N5[CH][N][N][N]5 |
| SMILES | O=C([C]1[CH][CH][CH][C]([CH]1)[N@@]1[CH][N][N][N]1)N[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCCO2)C1CC1 |
| Gibbs energy | -1264.824969 |
| Thermal correction to Energy | 0.423596 |
| Thermal correction to Enthalpy | 0.42454 |
| Thermal correction to Gibbs energy | 0.346039 |
